REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ao2_1_B DATA FIRST_RESID 35 DATA SEQUENCE GTSQLAELVD AAAERLEVAD PVAAFKWRAQ LPIEDSGRVE QQLAKLGEDA DATA SEQUENCE RSQHIDPDYV TRVFDDQIRA TEAIEYSRFS DWKLNPASAP PEPPDLSASR DATA SEQUENCE SAIDSLNNRM LSQIWSHWSL LSAPScAAQL DRAKRDIVRS RHLDSLYQRA DATA SEQUENCE LTTATQSYcQ ALPPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 35 G C 0.000 174.895 174.900 -0.008 0.000 0.946 35 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 36 T N 0.541 115.091 114.554 -0.006 0.000 2.762 36 T HA 0.385 4.734 4.350 -0.001 0.000 0.303 36 T C 1.398 176.087 174.700 -0.019 0.000 0.977 36 T CA 0.371 62.466 62.100 -0.009 0.000 0.961 36 T CB 1.746 70.615 68.868 0.003 0.000 0.944 36 T HN 0.258 nan 8.240 nan 0.000 0.481 37 S N 3.205 118.886 115.700 -0.031 0.000 2.402 37 S HA -0.153 4.316 4.470 -0.001 0.000 0.229 37 S C 1.484 176.045 174.600 -0.066 0.000 1.021 37 S CA 1.565 59.739 58.200 -0.042 0.000 0.974 37 S CB -0.292 62.882 63.200 -0.044 0.000 0.800 37 S HN 0.853 nan 8.310 nan 0.000 0.484 38 Q N -1.667 118.074 119.800 -0.098 0.000 6.783 38 Q HA -0.151 4.189 4.340 -0.001 0.000 0.322 38 Q C 1.062 176.795 176.000 -0.446 0.000 1.353 38 Q CA 1.586 57.264 55.803 -0.209 0.000 0.598 38 Q CB -1.676 26.990 28.738 -0.120 0.000 0.362 38 Q HN 0.514 nan 8.270 nan 0.000 0.906 39 L N 0.663 121.736 121.223 -0.251 0.000 2.592 39 L HA 0.255 4.595 4.340 -0.001 0.000 0.227 39 L C 2.247 179.066 176.870 -0.086 0.000 1.127 39 L CA 0.583 55.309 54.840 -0.189 0.000 0.884 39 L CB -0.158 41.866 42.059 -0.058 0.000 1.065 39 L HN 0.319 nan 8.230 nan 0.000 0.457 40 A N 0.675 123.446 122.820 -0.081 0.000 1.908 40 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 40 A C 2.172 179.749 177.584 -0.011 0.000 1.181 40 A CA 1.659 53.675 52.037 -0.034 0.000 0.627 40 A CB -0.234 18.748 19.000 -0.031 0.000 0.818 40 A HN 0.437 nan 8.150 nan 0.000 0.445 41 E N -0.891 119.303 120.200 -0.011 0.000 2.072 41 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 41 E C 1.950 178.582 176.600 0.053 0.000 0.985 41 E CA 1.056 57.475 56.400 0.031 0.000 0.801 41 E CB -0.238 29.500 29.700 0.064 0.000 0.750 41 E HN 0.493 nan 8.360 nan 0.000 0.452 42 L N 0.733 121.986 121.223 0.050 0.000 1.989 42 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 42 L C 2.206 179.148 176.870 0.121 0.000 1.071 42 L CA 1.586 56.479 54.840 0.088 0.000 0.749 42 L CB -0.506 41.594 42.059 0.069 0.000 0.890 42 L HN -0.043 nan 8.230 nan 0.000 0.431 43 V N -0.217 119.767 119.914 0.116 0.000 2.515 43 V HA -0.255 3.864 4.120 -0.001 0.000 0.250 43 V C 2.296 178.420 176.094 0.051 0.000 1.058 43 V CA 1.792 64.149 62.300 0.095 0.000 1.064 43 V CB -0.742 31.107 31.823 0.044 0.000 0.675 43 V HN 0.553 nan 8.190 nan 0.000 0.461 44 D N 0.395 120.818 120.400 0.038 0.000 2.117 44 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 44 D C 2.144 178.468 176.300 0.040 0.000 0.982 44 D CA 1.415 55.431 54.000 0.026 0.000 0.828 44 D CB -0.113 40.696 40.800 0.016 0.000 0.967 44 D HN 0.353 nan 8.370 nan 0.000 0.464 45 A N 0.436 123.290 122.820 0.057 0.000 1.933 45 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 45 A C 2.352 179.977 177.584 0.069 0.000 1.175 45 A CA 2.143 54.221 52.037 0.068 0.000 0.628 45 A CB -1.019 18.032 19.000 0.086 0.000 0.814 45 A HN 0.320 nan 8.150 nan 0.000 0.444 46 A N -0.148 122.713 122.820 0.068 0.000 1.902 46 A HA 0.175 4.495 4.320 -0.001 0.000 0.217 46 A C 2.517 180.130 177.584 0.049 0.000 1.181 46 A CA 2.073 54.139 52.037 0.049 0.000 0.623 46 A CB -1.028 18.009 19.000 0.061 0.000 0.818 46 A HN 1.043 nan 8.150 nan 0.000 0.443 47 A N -0.472 122.379 122.820 0.051 0.000 1.902 47 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 47 A C 2.020 179.652 177.584 0.081 0.000 1.181 47 A CA 1.812 53.892 52.037 0.072 0.000 0.623 47 A CB -0.573 18.452 19.000 0.042 0.000 0.818 47 A HN 0.652 nan 8.150 nan 0.000 0.443 48 E N -0.588 119.645 120.200 0.055 0.000 2.110 48 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 48 E C 2.286 178.931 176.600 0.075 0.000 0.988 48 E CA 1.046 57.477 56.400 0.052 0.000 0.804 48 E CB -0.110 29.614 29.700 0.041 0.000 0.745 48 E HN 0.560 nan 8.360 nan 0.000 0.458 49 R N 0.170 120.718 120.500 0.080 0.000 2.092 49 R HA -0.086 4.253 4.340 -0.001 0.000 0.231 49 R C 2.447 178.806 176.300 0.098 0.000 1.119 49 R CA 0.782 56.934 56.100 0.087 0.000 0.970 49 R CB -0.125 30.227 30.300 0.087 0.000 0.864 49 R HN 0.259 nan 8.270 nan 0.000 0.440 50 L N 0.512 121.806 121.223 0.118 0.000 2.079 50 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 50 L C 1.965 179.005 176.870 0.283 0.000 1.081 50 L CA 1.521 56.452 54.840 0.151 0.000 0.752 50 L CB -0.338 41.830 42.059 0.182 0.000 0.896 50 L HN 0.270 nan 8.230 nan 0.000 0.433 51 E N -0.515 119.870 120.200 0.309 0.000 2.338 51 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 51 E C 2.051 178.757 176.600 0.177 0.000 1.007 51 E CA 0.669 57.227 56.400 0.263 0.000 0.849 51 E CB 0.048 29.788 29.700 0.065 0.000 0.774 51 E HN 0.320 nan 8.360 nan 0.000 0.506 52 V N 1.106 121.098 119.914 0.131 0.000 3.026 52 V HA -0.217 3.902 4.120 -0.001 0.000 0.265 52 V C 2.225 178.385 176.094 0.109 0.000 1.121 52 V CA 1.328 63.689 62.300 0.102 0.000 1.142 52 V CB -0.713 31.155 31.823 0.074 0.000 0.730 52 V HN 0.301 nan 8.190 nan 0.000 0.503 53 A N 0.005 122.896 122.820 0.118 0.000 1.940 53 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 53 A C 2.085 179.748 177.584 0.132 0.000 1.176 53 A CA 2.006 54.090 52.037 0.080 0.000 0.631 53 A CB -0.418 18.591 19.000 0.015 0.000 0.814 53 A HN 0.528 nan 8.150 nan 0.000 0.446 54 D N -0.469 120.043 120.400 0.187 0.000 2.077 54 D HA -0.091 4.549 4.640 -0.001 0.000 0.196 54 D C -0.391 176.062 176.300 0.256 0.000 0.986 54 D CA 1.829 55.968 54.000 0.232 0.000 0.829 54 D CB -1.305 39.631 40.800 0.227 0.000 0.983 54 D HN 0.339 nan 8.370 nan 0.000 0.453 55 P HA -0.063 nan 4.420 nan 0.000 0.218 55 P C 1.877 179.321 177.300 0.239 0.000 1.149 55 P CA 0.721 63.938 63.100 0.195 0.000 0.817 55 P CB 0.125 31.904 31.700 0.130 0.000 0.785 56 V N 1.077 121.112 119.914 0.200 0.000 2.307 56 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 56 V C 2.867 179.161 176.094 0.333 0.000 1.045 56 V CA 2.249 64.677 62.300 0.214 0.000 1.024 56 V CB -1.717 30.175 31.823 0.114 0.000 0.651 56 V HN 0.104 nan 8.190 nan 0.000 0.449 57 A N 0.051 123.070 122.820 0.331 0.000 1.908 57 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 57 A C 2.436 180.491 177.584 0.785 0.000 1.181 57 A CA 2.210 54.557 52.037 0.516 0.000 0.627 57 A CB -0.836 18.396 19.000 0.388 0.000 0.818 57 A HN 0.579 nan 8.150 nan 0.000 0.445 58 A N -1.123 122.065 122.820 0.614 0.000 1.883 58 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 58 A C 2.065 179.859 177.584 0.349 0.000 1.186 58 A CA 1.695 53.956 52.037 0.374 0.000 0.624 58 A CB -0.780 18.345 19.000 0.208 0.000 0.822 58 A HN 0.676 nan 8.150 nan 0.000 0.444 59 F N 0.773 120.863 119.950 0.233 0.000 2.069 59 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 59 F C 2.228 178.164 175.800 0.226 0.000 1.113 59 F CA 2.343 60.451 58.000 0.180 0.000 1.214 59 F CB -0.212 38.869 39.000 0.135 0.000 0.978 59 F HN 0.137 nan 8.300 nan 0.000 0.474 60 K N -0.398 120.256 120.400 0.423 0.000 2.057 60 K HA -0.264 4.055 4.320 -0.001 0.000 0.207 60 K C 2.170 179.011 176.600 0.401 0.000 1.049 60 K CA 1.701 58.217 56.287 0.382 0.000 0.931 60 K CB -0.824 31.951 32.500 0.459 0.000 0.714 60 K HN 0.529 nan 8.250 nan 0.000 0.440 61 W N 2.442 123.939 121.300 0.327 0.000 2.335 61 W HA -0.208 4.451 4.660 -0.001 0.000 0.311 61 W C 1.558 178.016 176.519 -0.102 0.000 1.213 61 W CA 1.532 58.872 57.345 -0.008 0.000 1.274 61 W CB -0.098 29.306 29.460 -0.094 0.000 1.148 61 W HN 0.038 nan 8.180 nan 0.000 0.498 62 R N -0.040 120.476 120.500 0.028 0.000 2.115 62 R HA -0.062 4.277 4.340 -0.001 0.000 0.230 62 R C 2.135 178.290 176.300 -0.242 0.000 1.111 62 R CA 1.341 57.360 56.100 -0.136 0.000 0.976 62 R CB -0.600 29.634 30.300 -0.110 0.000 0.870 62 R HN 0.116 nan 8.270 nan 0.000 0.445 63 A N 0.343 122.991 122.820 -0.288 0.000 2.308 63 A HA 0.028 4.348 4.320 -0.001 0.000 0.217 63 A C 0.283 177.776 177.584 -0.151 0.000 1.216 63 A CA -0.179 51.691 52.037 -0.278 0.000 0.864 63 A CB 0.241 18.968 19.000 -0.456 0.000 0.902 63 A HN 0.282 nan 8.150 nan 0.000 0.499 64 Q N -0.742 118.976 119.800 -0.137 0.000 2.463 64 Q HA -0.161 4.179 4.340 -0.001 0.000 0.299 64 Q C -0.976 175.030 176.000 0.010 0.000 1.353 64 Q CA 0.558 56.304 55.803 -0.096 0.000 0.828 64 Q CB -1.683 26.973 28.738 -0.136 0.000 1.157 64 Q HN 0.653 nan 8.270 nan 0.000 0.436 65 L N 1.170 122.444 121.223 0.085 0.000 2.334 65 L HA 0.532 4.872 4.340 -0.001 0.000 0.275 65 L C -1.529 175.430 176.870 0.149 0.000 1.036 65 L CA -2.111 52.795 54.840 0.111 0.000 0.807 65 L CB 0.747 42.888 42.059 0.137 0.000 1.231 65 L HN -0.025 nan 8.230 nan 0.000 0.438 66 P HA 0.061 nan 4.420 nan 0.000 0.266 66 P C 0.846 178.133 177.300 -0.021 0.000 1.195 66 P CA 0.048 63.182 63.100 0.057 0.000 0.768 66 P CB 1.087 32.815 31.700 0.046 0.000 0.838 67 I N 0.760 121.237 120.570 -0.156 0.000 2.226 67 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 67 I C 1.183 177.178 176.117 -0.203 0.000 1.100 67 I CA 1.568 62.667 61.300 -0.335 0.000 1.374 67 I CB -0.184 37.348 38.000 -0.780 0.000 1.057 67 I HN 0.413 nan 8.210 nan 0.000 0.413 68 E N 1.051 121.199 120.200 -0.087 0.000 2.151 68 E HA 0.152 4.502 4.350 -0.001 0.000 0.275 68 E C -0.840 175.762 176.600 0.004 0.000 0.936 68 E CA -0.330 56.053 56.400 -0.027 0.000 0.777 68 E CB 1.385 31.105 29.700 0.033 0.000 1.108 68 E HN -0.015 nan 8.360 nan 0.000 0.401 69 D N 2.182 122.585 120.400 0.005 0.000 2.471 69 D HA 0.153 4.792 4.640 -0.001 0.000 0.245 69 D C 0.197 176.506 176.300 0.015 0.000 1.116 69 D CA -0.328 53.682 54.000 0.016 0.000 0.853 69 D CB 1.714 42.527 40.800 0.021 0.000 1.123 69 D HN 0.228 nan 8.370 nan 0.000 0.540 70 S N 1.985 117.695 115.700 0.018 0.000 2.368 70 S HA -0.065 4.405 4.470 -0.001 0.000 0.225 70 S C 1.913 176.522 174.600 0.014 0.000 1.030 70 S CA 1.281 59.491 58.200 0.017 0.000 0.999 70 S CB -0.049 63.162 63.200 0.018 0.000 0.844 70 S HN 0.719 nan 8.310 nan 0.000 0.459 71 G N 2.323 111.131 108.800 0.014 0.000 2.476 71 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 71 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 71 G C 1.531 176.436 174.900 0.008 0.000 1.164 71 G CA 0.568 45.674 45.100 0.011 0.000 0.768 71 G HN 0.350 nan 8.290 nan 0.000 0.560 72 R N -0.032 120.474 120.500 0.010 0.000 2.073 72 R HA -0.034 4.306 4.340 -0.001 0.000 0.234 72 R C 2.730 179.033 176.300 0.005 0.000 1.134 72 R CA 1.237 57.341 56.100 0.007 0.000 0.952 72 R CB -1.071 29.234 30.300 0.010 0.000 0.850 72 R HN 0.361 nan 8.270 nan 0.000 0.433 73 V N 1.772 121.692 119.914 0.009 0.000 2.295 73 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 73 V C 2.205 178.305 176.094 0.011 0.000 1.049 73 V CA 1.851 64.158 62.300 0.013 0.000 1.024 73 V CB -0.528 31.305 31.823 0.017 0.000 0.648 73 V HN 0.377 nan 8.190 nan 0.000 0.447 74 E N -0.186 120.019 120.200 0.009 0.000 2.085 74 E HA -0.325 4.024 4.350 -0.001 0.000 0.194 74 E C 2.262 178.861 176.600 -0.002 0.000 0.994 74 E CA 1.584 57.988 56.400 0.006 0.000 0.801 74 E CB -0.178 29.526 29.700 0.007 0.000 0.743 74 E HN 0.668 nan 8.360 nan 0.000 0.453 75 Q N 0.890 120.688 119.800 -0.004 0.000 2.050 75 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 75 Q C 2.188 178.175 176.000 -0.022 0.000 0.980 75 Q CA 1.533 57.329 55.803 -0.012 0.000 0.840 75 Q CB 0.098 28.831 28.738 -0.009 0.000 0.898 75 Q HN 0.302 nan 8.270 nan 0.000 0.424 76 Q N -0.081 119.707 119.800 -0.020 0.000 2.084 76 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 76 Q C 2.195 178.161 176.000 -0.056 0.000 0.978 76 Q CA 1.358 57.141 55.803 -0.034 0.000 0.844 76 Q CB -0.017 28.712 28.738 -0.014 0.000 0.898 76 Q HN 0.411 nan 8.270 nan 0.000 0.426 77 L N -0.074 121.132 121.223 -0.030 0.000 2.109 77 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 77 L C 2.470 179.314 176.870 -0.043 0.000 1.086 77 L CA 0.721 55.542 54.840 -0.031 0.000 0.760 77 L CB -0.523 41.543 42.059 0.012 0.000 0.910 77 L HN 0.209 nan 8.230 nan 0.000 0.437 78 A N 0.534 123.334 122.820 -0.032 0.000 1.902 78 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 78 A C 2.309 179.863 177.584 -0.051 0.000 1.181 78 A CA 2.147 54.164 52.037 -0.032 0.000 0.623 78 A CB -0.403 18.584 19.000 -0.022 0.000 0.818 78 A HN 0.277 nan 8.150 nan 0.000 0.443 79 K N 0.028 120.390 120.400 -0.063 0.000 2.097 79 K HA 0.006 4.326 4.320 -0.001 0.000 0.205 79 K C 1.708 178.241 176.600 -0.113 0.000 1.050 79 K CA 1.391 57.631 56.287 -0.077 0.000 0.938 79 K CB -0.574 31.882 32.500 -0.073 0.000 0.718 79 K HN 0.431 nan 8.250 nan 0.000 0.442 80 L N -0.084 121.045 121.223 -0.158 0.000 2.046 80 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 80 L C 2.485 179.265 176.870 -0.150 0.000 1.077 80 L CA 1.532 56.226 54.840 -0.244 0.000 0.747 80 L CB -0.949 40.846 42.059 -0.441 0.000 0.896 80 L HN 0.493 nan 8.230 nan 0.000 0.432 81 G N 0.340 109.088 108.800 -0.087 0.000 2.476 81 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 81 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 81 G C 1.407 176.278 174.900 -0.048 0.000 1.164 81 G CA 1.051 46.127 45.100 -0.041 0.000 0.768 81 G HN 0.631 nan 8.290 nan 0.000 0.560 82 E N 0.460 120.624 120.200 -0.059 0.000 2.072 82 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 82 E C 1.634 178.185 176.600 -0.082 0.000 0.985 82 E CA 1.284 57.646 56.400 -0.063 0.000 0.801 82 E CB -0.378 29.288 29.700 -0.057 0.000 0.750 82 E HN 0.271 nan 8.360 nan 0.000 0.452 83 D N 1.833 122.177 120.400 -0.092 0.000 2.104 83 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 83 D C 2.106 178.351 176.300 -0.092 0.000 0.994 83 D CA 1.827 55.767 54.000 -0.100 0.000 0.830 83 D CB -0.526 40.206 40.800 -0.112 0.000 0.959 83 D HN 0.363 nan 8.370 nan 0.000 0.452 84 A N 1.112 123.892 122.820 -0.067 0.000 1.892 84 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 84 A C 2.220 179.766 177.584 -0.063 0.000 1.188 84 A CA 2.044 54.066 52.037 -0.025 0.000 0.631 84 A CB -0.690 18.326 19.000 0.027 0.000 0.822 84 A HN 0.136 nan 8.150 nan 0.000 0.447 85 R N -0.119 120.336 120.500 -0.075 0.000 2.083 85 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 85 R C 2.515 178.700 176.300 -0.192 0.000 1.137 85 R CA 2.017 58.057 56.100 -0.100 0.000 0.951 85 R CB -0.279 29.977 30.300 -0.073 0.000 0.851 85 R HN 0.710 nan 8.270 nan 0.000 0.434 86 S N -0.647 114.931 115.700 -0.203 0.000 2.522 86 S HA -0.060 4.410 4.470 -0.001 0.000 0.227 86 S C 1.281 175.613 174.600 -0.447 0.000 0.986 86 S CA 0.469 58.494 58.200 -0.291 0.000 0.929 86 S CB 0.259 63.347 63.200 -0.188 0.000 0.769 86 S HN 0.397 nan 8.310 nan 0.000 0.529 87 Q N 0.466 120.061 119.800 -0.341 0.000 2.204 87 Q HA 0.190 4.530 4.340 -0.001 0.000 0.209 87 Q C -0.744 175.130 176.000 -0.211 0.000 0.861 87 Q CA -0.283 55.330 55.803 -0.316 0.000 0.971 87 Q CB 0.008 28.655 28.738 -0.151 0.000 1.095 87 Q HN 0.664 nan 8.270 nan 0.000 0.486 88 H N -0.864 118.175 119.070 -0.051 0.000 2.756 88 H HA -0.185 4.371 4.556 -0.001 0.000 0.315 88 H C -0.474 174.874 175.328 0.032 0.000 1.210 88 H CA 0.794 56.848 56.048 0.009 0.000 1.150 88 H CB -2.301 27.506 29.762 0.075 0.000 1.463 88 H HN 0.330 nan 8.280 nan 0.000 0.427 89 I N 0.550 121.135 120.570 0.025 0.000 2.569 89 I HA 0.115 4.284 4.170 -0.001 0.000 0.296 89 I C 0.842 176.886 176.117 -0.121 0.000 1.028 89 I CA -0.821 60.413 61.300 -0.110 0.000 1.082 89 I CB 2.122 40.154 38.000 0.054 0.000 1.264 89 I HN -0.019 nan 8.210 nan 0.000 0.429 90 D N 7.547 127.794 120.400 -0.255 0.000 2.479 90 D HA -0.014 4.626 4.640 -0.001 0.000 0.257 90 D C -1.718 174.646 176.300 0.107 0.000 1.230 90 D CA -0.884 53.082 54.000 -0.057 0.000 0.912 90 D CB 1.373 42.153 40.800 -0.033 0.000 1.130 90 D HN 0.215 nan 8.370 nan 0.000 0.515 91 P HA -0.057 nan 4.420 nan 0.000 0.219 91 P C 0.805 178.183 177.300 0.131 0.000 1.150 91 P CA 0.539 63.692 63.100 0.089 0.000 0.814 91 P CB 0.428 32.151 31.700 0.037 0.000 0.787 92 D N -1.807 118.679 120.400 0.143 0.000 2.183 92 D HA -0.145 4.495 4.640 -0.001 0.000 0.203 92 D C 1.833 178.257 176.300 0.207 0.000 0.969 92 D CA 0.900 54.987 54.000 0.145 0.000 0.842 92 D CB -0.582 40.294 40.800 0.126 0.000 0.957 92 D HN 0.186 nan 8.370 nan 0.000 0.484 93 Y N 1.555 121.949 120.300 0.157 0.000 2.114 93 Y HA -0.234 4.316 4.550 -0.001 0.000 0.284 93 Y C 2.240 178.271 175.900 0.219 0.000 1.143 93 Y CA 1.274 59.501 58.100 0.212 0.000 1.135 93 Y CB -0.335 38.336 38.460 0.352 0.000 0.980 93 Y HN -0.243 nan 8.280 nan 0.000 0.499 94 V N -0.098 120.018 119.914 0.338 0.000 2.324 94 V HA -0.378 3.741 4.120 -0.001 0.000 0.250 94 V C 2.288 178.526 176.094 0.240 0.000 1.060 94 V CA 2.506 64.981 62.300 0.293 0.000 1.042 94 V CB -1.171 30.814 31.823 0.270 0.000 0.650 94 V HN 0.526 nan 8.190 nan 0.000 0.450 95 T N -0.689 113.955 114.554 0.149 0.000 2.684 95 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 95 T C 2.084 176.844 174.700 0.101 0.000 1.036 95 T CA 1.556 63.725 62.100 0.116 0.000 1.148 95 T CB -0.251 68.662 68.868 0.077 0.000 0.863 95 T HN 0.390 nan 8.240 nan 0.000 0.436 96 R N 0.178 120.707 120.500 0.049 0.000 2.083 96 R HA -0.067 4.273 4.340 -0.001 0.000 0.237 96 R C 2.518 178.799 176.300 -0.032 0.000 1.137 96 R CA 1.171 57.271 56.100 0.000 0.000 0.951 96 R CB -0.730 29.550 30.300 -0.033 0.000 0.851 96 R HN 0.239 nan 8.270 nan 0.000 0.434 97 V N 0.205 120.057 119.914 -0.103 0.000 2.295 97 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 97 V C 1.879 177.912 176.094 -0.102 0.000 1.049 97 V CA 1.763 63.980 62.300 -0.137 0.000 1.024 97 V CB -0.419 31.222 31.823 -0.303 0.000 0.648 97 V HN 0.203 nan 8.190 nan 0.000 0.447 98 F N 0.014 119.956 119.950 -0.013 0.000 2.367 98 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 98 F C 2.252 178.054 175.800 0.003 0.000 1.094 98 F CA 1.447 59.454 58.000 0.011 0.000 1.409 98 F CB -0.255 38.754 39.000 0.015 0.000 1.064 98 F HN 0.195 nan 8.300 nan 0.000 0.528 99 D N 0.559 121.043 120.400 0.141 0.000 2.117 99 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 99 D C 1.646 177.962 176.300 0.026 0.000 0.987 99 D CA 1.440 55.484 54.000 0.073 0.000 0.829 99 D CB -0.185 40.648 40.800 0.054 0.000 0.961 99 D HN 0.151 nan 8.370 nan 0.000 0.460 100 D N 0.067 120.463 120.400 -0.005 0.000 2.097 100 D HA -0.184 4.456 4.640 -0.001 0.000 0.195 100 D C 1.978 178.247 176.300 -0.053 0.000 0.989 100 D CA 0.882 54.859 54.000 -0.039 0.000 0.827 100 D CB -0.461 40.300 40.800 -0.064 0.000 0.966 100 D HN 0.274 nan 8.370 nan 0.000 0.456 101 Q N 0.569 120.327 119.800 -0.071 0.000 2.096 101 Q HA -0.099 4.241 4.340 -0.001 0.000 0.204 101 Q C 2.142 178.131 176.000 -0.019 0.000 0.982 101 Q CA 1.163 56.922 55.803 -0.074 0.000 0.850 101 Q CB -0.340 28.306 28.738 -0.153 0.000 0.901 101 Q HN 0.339 nan 8.270 nan 0.000 0.422 102 I N -0.381 120.203 120.570 0.023 0.000 2.353 102 I HA -0.222 3.948 4.170 -0.001 0.000 0.248 102 I C 2.600 178.710 176.117 -0.011 0.000 1.119 102 I CA 1.055 62.369 61.300 0.023 0.000 1.417 102 I CB -0.320 37.711 38.000 0.052 0.000 1.078 102 I HN 0.220 nan 8.210 nan 0.000 0.421 103 R N 1.313 121.807 120.500 -0.009 0.000 2.073 103 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 103 R C 2.397 178.678 176.300 -0.032 0.000 1.134 103 R CA 1.669 57.762 56.100 -0.011 0.000 0.952 103 R CB -0.260 30.036 30.300 -0.006 0.000 0.850 103 R HN 0.340 nan 8.270 nan 0.000 0.433 104 A N 0.071 122.860 122.820 -0.053 0.000 1.908 104 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 104 A C 2.188 179.705 177.584 -0.112 0.000 1.181 104 A CA 2.145 54.132 52.037 -0.084 0.000 0.627 104 A CB -0.968 17.976 19.000 -0.093 0.000 0.818 104 A HN 0.476 nan 8.150 nan 0.000 0.445 105 T N -0.074 114.425 114.554 -0.092 0.000 2.708 105 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 105 T C 1.772 176.385 174.700 -0.144 0.000 1.037 105 T CA 1.699 63.738 62.100 -0.101 0.000 1.146 105 T CB -0.315 68.525 68.868 -0.048 0.000 0.865 105 T HN 0.663 nan 8.240 nan 0.000 0.435 106 E N 1.034 121.145 120.200 -0.149 0.000 2.085 106 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 106 E C 2.541 179.009 176.600 -0.219 0.000 0.994 106 E CA 1.007 57.249 56.400 -0.263 0.000 0.801 106 E CB -0.271 29.315 29.700 -0.190 0.000 0.743 106 E HN 0.482 nan 8.360 nan 0.000 0.453 107 A N 1.022 123.809 122.820 -0.054 0.000 1.908 107 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 107 A C 2.168 179.705 177.584 -0.077 0.000 1.181 107 A CA 1.360 53.404 52.037 0.012 0.000 0.627 107 A CB -0.630 18.351 19.000 -0.031 0.000 0.818 107 A HN 0.168 nan 8.150 nan 0.000 0.445 108 I N -0.500 119.962 120.570 -0.181 0.000 2.202 108 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 108 I C 2.494 178.495 176.117 -0.194 0.000 1.091 108 I CA 1.611 62.771 61.300 -0.234 0.000 1.368 108 I CB -0.492 37.291 38.000 -0.362 0.000 1.058 108 I HN 0.417 nan 8.210 nan 0.000 0.410 109 E N 0.092 120.156 120.200 -0.226 0.000 2.085 109 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 109 E C 2.206 178.615 176.600 -0.319 0.000 0.994 109 E CA 1.521 57.751 56.400 -0.284 0.000 0.801 109 E CB -0.245 29.221 29.700 -0.390 0.000 0.743 109 E HN 0.450 nan 8.360 nan 0.000 0.453 110 Y N 0.855 121.023 120.300 -0.221 0.000 2.181 110 Y HA -0.215 4.335 4.550 -0.001 0.000 0.288 110 Y C 2.852 178.684 175.900 -0.112 0.000 1.146 110 Y CA 1.175 59.175 58.100 -0.165 0.000 1.164 110 Y CB -0.825 37.560 38.460 -0.126 0.000 0.982 110 Y HN -0.011 nan 8.280 nan 0.000 0.515 111 S N -0.299 115.402 115.700 0.002 0.000 2.368 111 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 111 S C 2.276 176.748 174.600 -0.213 0.000 1.030 111 S CA 1.047 59.199 58.200 -0.080 0.000 0.999 111 S CB -0.032 63.108 63.200 -0.099 0.000 0.844 111 S HN 0.254 nan 8.310 nan 0.000 0.459 112 R N 0.423 120.709 120.500 -0.357 0.000 2.073 112 R HA 0.007 4.347 4.340 -0.001 0.000 0.234 112 R C 2.021 177.719 176.300 -1.004 0.000 1.134 112 R CA 1.469 57.028 56.100 -0.900 0.000 0.952 112 R CB -1.605 28.002 30.300 -1.156 0.000 0.850 112 R HN 0.553 nan 8.270 nan 0.000 0.433 113 F N 0.994 120.582 119.950 -0.604 0.000 2.126 113 F HA -0.270 4.256 4.527 -0.001 0.000 0.299 113 F C 2.850 178.605 175.800 -0.075 0.000 1.096 113 F CA 1.417 59.326 58.000 -0.151 0.000 1.255 113 F CB -0.284 38.827 39.000 0.184 0.000 0.997 113 F HN 0.102 nan 8.300 nan 0.000 0.479 114 S N 0.189 115.940 115.700 0.084 0.000 2.353 114 S HA -0.239 4.231 4.470 -0.001 0.000 0.222 114 S C 1.804 176.375 174.600 -0.048 0.000 1.035 114 S CA 2.037 60.258 58.200 0.034 0.000 1.025 114 S CB -0.453 62.752 63.200 0.008 0.000 0.902 114 S HN 0.298 nan 8.310 nan 0.000 0.440 115 D N 0.243 120.527 120.400 -0.192 0.000 2.104 115 D HA -0.099 4.541 4.640 -0.001 0.000 0.194 115 D C 1.665 177.924 176.300 -0.068 0.000 0.994 115 D CA 1.061 54.961 54.000 -0.167 0.000 0.830 115 D CB -0.434 40.211 40.800 -0.258 0.000 0.959 115 D HN 0.596 nan 8.370 nan 0.000 0.452 116 W N 1.280 122.398 121.300 -0.303 0.000 2.467 116 W HA 0.048 4.708 4.660 -0.001 0.000 0.275 116 W C 2.076 178.443 176.519 -0.253 0.000 1.239 116 W CA -0.011 56.996 57.345 -0.564 0.000 1.266 116 W CB -0.555 27.998 29.460 -1.513 0.000 1.112 116 W HN -0.029 nan 8.180 nan 0.000 0.576 117 K N 0.537 121.036 120.400 0.166 0.000 2.097 117 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 117 K C 2.029 178.731 176.600 0.170 0.000 1.050 117 K CA 0.845 57.309 56.287 0.295 0.000 0.938 117 K CB -0.818 31.842 32.500 0.266 0.000 0.718 117 K HN 0.256 nan 8.250 nan 0.000 0.442 118 L N 0.357 121.644 121.223 0.106 0.000 2.056 118 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 118 L C 0.893 177.809 176.870 0.076 0.000 1.078 118 L CA 0.820 55.705 54.840 0.075 0.000 0.749 118 L CB -0.148 41.938 42.059 0.047 0.000 0.901 118 L HN 0.092 nan 8.230 nan 0.000 0.433 119 N N -0.811 117.939 118.700 0.084 0.000 2.750 119 N HA 0.156 4.896 4.740 -0.001 0.000 0.253 119 N C -1.983 173.570 175.510 0.072 0.000 1.408 119 N CA -1.834 51.259 53.050 0.072 0.000 0.780 119 N CB 0.840 39.364 38.487 0.062 0.000 1.191 119 N HN -0.185 nan 8.380 nan 0.000 0.511 120 P HA -0.137 nan 4.420 nan 0.000 0.218 120 P C 0.891 178.184 177.300 -0.012 0.000 1.146 120 P CA 0.903 64.060 63.100 0.096 0.000 0.813 120 P CB 0.232 32.033 31.700 0.168 0.000 0.778 121 A N 0.280 123.096 122.820 -0.007 0.000 2.172 121 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 121 A C 2.115 179.653 177.584 -0.076 0.000 1.154 121 A CA 1.515 53.530 52.037 -0.036 0.000 0.701 121 A CB -1.124 17.869 19.000 -0.011 0.000 0.789 121 A HN 0.380 nan 8.150 nan 0.000 0.465 122 S N -0.845 114.804 115.700 -0.085 0.000 2.556 122 S HA 0.536 5.006 4.470 -0.001 0.000 0.216 122 S C 0.856 175.253 174.600 -0.337 0.000 0.970 122 S CA 0.245 58.391 58.200 -0.090 0.000 0.912 122 S CB -0.400 62.833 63.200 0.055 0.000 0.790 122 S HN 0.760 nan 8.310 nan 0.000 0.504 123 A N 3.248 125.667 122.820 -0.668 0.000 2.477 123 A HA 0.570 4.890 4.320 -0.001 0.000 0.246 123 A C -2.172 174.941 177.584 -0.784 0.000 1.078 123 A CA -1.106 50.080 52.037 -1.417 0.000 0.770 123 A CB -0.427 17.790 19.000 -1.304 0.000 1.011 123 A HN 0.350 nan 8.150 nan 0.000 0.494 124 P HA 0.387 nan 4.420 nan 0.000 0.274 124 P C -2.257 174.896 177.300 -0.246 0.000 1.246 124 P CA -0.953 61.941 63.100 -0.343 0.000 0.795 124 P CB 0.067 31.639 31.700 -0.213 0.000 1.006 125 P HA 0.199 nan 4.420 nan 0.000 0.332 125 P C -0.627 176.655 177.300 -0.031 0.000 1.298 125 P CA -0.455 62.601 63.100 -0.074 0.000 0.755 125 P CB -0.033 31.637 31.700 -0.050 0.000 1.465 126 E N 0.490 120.687 120.200 -0.005 0.000 1.537 126 E HA -0.150 4.199 4.350 -0.001 0.000 0.325 126 E C -1.847 174.786 176.600 0.054 0.000 0.543 126 E CA -0.071 56.346 56.400 0.028 0.000 1.199 126 E CB -1.502 28.211 29.700 0.022 0.000 0.592 126 E HN 0.148 nan 8.360 nan 0.000 0.371 127 P HA 0.145 nan 4.420 nan 0.000 0.272 127 P C -2.413 174.954 177.300 0.111 0.000 1.230 127 P CA -1.163 62.012 63.100 0.126 0.000 0.788 127 P CB 0.034 31.870 31.700 0.228 0.000 0.949 128 P HA -0.112 nan 4.420 nan 0.000 0.259 128 P C -0.314 177.024 177.300 0.062 0.000 1.155 128 P CA 0.610 63.750 63.100 0.067 0.000 0.759 128 P CB -0.177 31.561 31.700 0.062 0.000 0.753 129 D N 2.391 122.818 120.400 0.046 0.000 3.988 129 D HA -0.183 4.456 4.640 -0.001 0.000 0.201 129 D C 1.058 177.357 176.300 -0.002 0.000 1.147 129 D CA 0.371 54.389 54.000 0.029 0.000 0.749 129 D CB 0.214 41.025 40.800 0.019 0.000 1.190 129 D HN 0.247 nan 8.370 nan 0.000 0.621 130 L N 3.751 124.950 121.223 -0.041 0.000 2.191 130 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 130 L C 2.101 178.900 176.870 -0.119 0.000 1.103 130 L CA 2.086 56.831 54.840 -0.158 0.000 0.769 130 L CB -0.638 41.166 42.059 -0.425 0.000 0.908 130 L HN 0.507 nan 8.230 nan 0.000 0.438 131 S N -0.346 115.310 115.700 -0.072 0.000 2.383 131 S HA -0.193 4.276 4.470 -0.001 0.000 0.229 131 S C 2.181 176.764 174.600 -0.029 0.000 1.030 131 S CA 1.195 59.367 58.200 -0.046 0.000 1.002 131 S CB -0.504 62.681 63.200 -0.025 0.000 0.829 131 S HN 0.666 nan 8.310 nan 0.000 0.467 132 A N 0.465 123.274 122.820 -0.018 0.000 1.972 132 A HA 0.019 4.338 4.320 -0.001 0.000 0.219 132 A C 2.426 180.007 177.584 -0.004 0.000 1.169 132 A CA 1.906 53.940 52.037 -0.005 0.000 0.635 132 A CB -0.977 18.026 19.000 0.006 0.000 0.810 132 A HN 0.576 nan 8.150 nan 0.000 0.446 133 S N -1.335 114.355 115.700 -0.017 0.000 2.414 133 S HA -0.054 4.416 4.470 -0.001 0.000 0.227 133 S C 2.064 176.655 174.600 -0.014 0.000 1.022 133 S CA 1.042 59.236 58.200 -0.011 0.000 0.958 133 S CB -0.193 62.993 63.200 -0.022 0.000 0.797 133 S HN 0.670 nan 8.310 nan 0.000 0.493 134 R N 0.802 121.283 120.500 -0.032 0.000 2.062 134 R HA 0.014 4.354 4.340 -0.001 0.000 0.229 134 R C 2.551 178.845 176.300 -0.011 0.000 1.128 134 R CA 1.373 57.456 56.100 -0.027 0.000 0.960 134 R CB -0.545 29.729 30.300 -0.043 0.000 0.855 134 R HN 0.275 nan 8.270 nan 0.000 0.432 135 S N -0.112 115.582 115.700 -0.010 0.000 2.372 135 S HA -0.225 4.245 4.470 -0.001 0.000 0.227 135 S C 1.882 176.487 174.600 0.009 0.000 1.044 135 S CA 1.612 59.811 58.200 -0.001 0.000 1.050 135 S CB -0.269 62.930 63.200 -0.001 0.000 0.901 135 S HN 0.562 nan 8.310 nan 0.000 0.447 136 A N 0.722 123.550 122.820 0.014 0.000 1.897 136 A HA 0.079 4.398 4.320 -0.001 0.000 0.215 136 A C 2.130 179.737 177.584 0.038 0.000 1.181 136 A CA 1.218 53.271 52.037 0.026 0.000 0.620 136 A CB -0.628 18.389 19.000 0.029 0.000 0.821 136 A HN 0.594 nan 8.150 nan 0.000 0.443 137 I N -0.196 120.394 120.570 0.035 0.000 2.252 137 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 137 I C 2.316 178.461 176.117 0.048 0.000 1.102 137 I CA 1.826 63.156 61.300 0.050 0.000 1.385 137 I CB -0.302 37.722 38.000 0.041 0.000 1.064 137 I HN 0.413 nan 8.210 nan 0.000 0.414 138 D N 0.181 120.595 120.400 0.023 0.000 2.104 138 D HA -0.244 4.396 4.640 -0.001 0.000 0.194 138 D C 2.271 178.585 176.300 0.024 0.000 0.994 138 D CA 1.879 55.885 54.000 0.011 0.000 0.830 138 D CB -0.028 40.770 40.800 -0.003 0.000 0.959 138 D HN 0.168 nan 8.370 nan 0.000 0.452 139 S N -1.274 114.444 115.700 0.030 0.000 2.383 139 S HA -0.052 4.418 4.470 -0.001 0.000 0.227 139 S C 2.128 176.765 174.600 0.061 0.000 1.026 139 S CA 0.843 59.066 58.200 0.037 0.000 0.981 139 S CB -0.376 62.843 63.200 0.031 0.000 0.818 139 S HN 0.358 nan 8.310 nan 0.000 0.472 140 L N 1.460 122.729 121.223 0.077 0.000 2.109 140 L HA -0.018 4.322 4.340 -0.001 0.000 0.207 140 L C 2.479 179.446 176.870 0.161 0.000 1.086 140 L CA 0.835 55.739 54.840 0.107 0.000 0.760 140 L CB -0.714 41.407 42.059 0.104 0.000 0.910 140 L HN 0.259 nan 8.230 nan 0.000 0.437 141 N N 0.419 119.218 118.700 0.165 0.000 2.061 141 N HA -0.206 4.534 4.740 -0.001 0.000 0.193 141 N C 1.630 177.236 175.510 0.160 0.000 1.030 141 N CA 1.407 54.578 53.050 0.202 0.000 0.856 141 N CB -0.497 38.008 38.487 0.029 0.000 1.023 141 N HN 0.320 nan 8.380 nan 0.000 0.424 142 N N 0.599 119.350 118.700 0.086 0.000 2.142 142 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 142 N C 1.819 177.387 175.510 0.096 0.000 1.023 142 N CA 0.556 53.644 53.050 0.064 0.000 0.852 142 N CB -0.203 38.301 38.487 0.028 0.000 0.998 142 N HN 0.215 nan 8.380 nan 0.000 0.424 143 R N 1.047 121.610 120.500 0.104 0.000 2.091 143 R HA 0.059 4.398 4.340 -0.001 0.000 0.238 143 R C 2.178 178.570 176.300 0.152 0.000 1.136 143 R CA 1.307 57.475 56.100 0.114 0.000 0.959 143 R CB -0.269 30.090 30.300 0.099 0.000 0.856 143 R HN 0.205 nan 8.270 nan 0.000 0.437 144 M N -0.348 119.367 119.600 0.191 0.000 2.132 144 M HA -0.101 4.379 4.480 -0.001 0.000 0.263 144 M C 2.098 178.548 176.300 0.250 0.000 1.065 144 M CA 1.482 56.910 55.300 0.213 0.000 1.122 144 M CB -0.266 32.477 32.600 0.238 0.000 1.365 144 M HN 0.134 nan 8.290 nan 0.000 0.411 145 L N -0.862 120.528 121.223 0.278 0.000 2.017 145 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 145 L C 2.780 179.801 176.870 0.251 0.000 1.073 145 L CA 1.238 56.233 54.840 0.258 0.000 0.745 145 L CB -0.814 41.342 42.059 0.162 0.000 0.894 145 L HN 0.332 nan 8.230 nan 0.000 0.432 146 S N -0.784 115.034 115.700 0.197 0.000 2.374 146 S HA -0.235 4.234 4.470 -0.001 0.000 0.227 146 S C 2.044 176.822 174.600 0.296 0.000 1.037 146 S CA 1.432 59.757 58.200 0.209 0.000 1.024 146 S CB -0.057 63.222 63.200 0.133 0.000 0.861 146 S HN 0.397 nan 8.310 nan 0.000 0.456 147 Q N 0.336 120.295 119.800 0.264 0.000 2.123 147 Q HA 0.102 4.441 4.340 -0.001 0.000 0.199 147 Q C 2.270 178.461 176.000 0.320 0.000 0.966 147 Q CA 0.921 56.912 55.803 0.313 0.000 0.845 147 Q CB -0.473 28.419 28.738 0.255 0.000 0.907 147 Q HN 0.625 nan 8.270 nan 0.000 0.439 148 I N -0.588 120.150 120.570 0.280 0.000 2.163 148 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 148 I C 2.232 178.587 176.117 0.397 0.000 1.085 148 I CA 1.445 62.937 61.300 0.319 0.000 1.347 148 I CB -0.384 37.848 38.000 0.386 0.000 1.044 148 I HN 0.266 nan 8.210 nan 0.000 0.408 149 W N 1.158 122.578 121.300 0.200 0.000 2.354 149 W HA -0.268 4.392 4.660 -0.001 0.000 0.315 149 W C 2.959 179.536 176.519 0.097 0.000 1.206 149 W CA 2.014 59.436 57.345 0.129 0.000 1.290 149 W CB -0.365 29.131 29.460 0.061 0.000 1.152 149 W HN -0.000 nan 8.180 nan 0.000 0.489 150 S N -1.028 114.762 115.700 0.150 0.000 2.382 150 S HA -0.207 4.263 4.470 -0.001 0.000 0.228 150 S C 1.408 175.700 174.600 -0.513 0.000 1.027 150 S CA 1.353 59.419 58.200 -0.223 0.000 0.991 150 S CB -0.598 62.523 63.200 -0.131 0.000 0.823 150 S HN 0.385 nan 8.310 nan 0.000 0.469 151 H N -1.063 118.000 119.070 -0.012 0.000 2.487 151 H HA 0.093 4.649 4.556 -0.000 0.000 0.290 151 H C 1.149 176.429 175.328 -0.079 0.000 1.081 151 H CA -0.366 55.655 56.048 -0.044 0.000 1.116 151 H CB -0.336 29.411 29.762 -0.024 0.000 1.560 151 H HN 0.578 nan 8.280 nan 0.000 0.548 152 W N 2.531 123.705 121.300 -0.211 0.000 2.350 152 W HA -0.238 4.421 4.660 -0.000 0.000 0.289 152 W C 1.934 178.345 176.519 -0.180 0.000 1.215 152 W CA 2.114 59.323 57.345 -0.228 0.000 1.236 152 W CB 0.119 29.383 29.460 -0.327 0.000 1.130 152 W HN 0.272 nan 8.180 nan 0.000 0.541 153 S N 0.066 115.718 115.700 -0.080 0.000 2.414 153 S HA -0.190 4.280 4.470 -0.001 0.000 0.227 153 S C 1.827 176.342 174.600 -0.141 0.000 1.022 153 S CA 1.039 59.183 58.200 -0.094 0.000 0.958 153 S CB -0.830 62.340 63.200 -0.050 0.000 0.797 153 S HN 0.183 nan 8.310 nan 0.000 0.493 154 L N 1.584 122.743 121.223 -0.106 0.000 2.072 154 L HA 0.273 4.612 4.340 -0.001 0.000 0.205 154 L C 2.237 179.010 176.870 -0.162 0.000 1.079 154 L CA 1.440 56.225 54.840 -0.091 0.000 0.752 154 L CB -0.859 41.192 42.059 -0.013 0.000 0.906 154 L HN 0.348 nan 8.230 nan 0.000 0.436 155 L N -0.352 120.721 121.223 -0.250 0.000 2.081 155 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 155 L C 2.183 178.798 176.870 -0.425 0.000 1.080 155 L CA 1.644 56.278 54.840 -0.342 0.000 0.754 155 L CB -0.663 41.072 42.059 -0.541 0.000 0.893 155 L HN 0.556 nan 8.230 nan 0.000 0.433 156 S N -1.633 113.743 115.700 -0.539 0.000 2.577 156 S HA 0.414 4.884 4.470 -0.001 0.000 0.219 156 S C 0.580 175.053 174.600 -0.211 0.000 0.962 156 S CA -0.184 57.760 58.200 -0.428 0.000 0.921 156 S CB 0.081 62.961 63.200 -0.534 0.000 0.789 156 S HN 0.211 nan 8.310 nan 0.000 0.497 157 A N 2.197 124.917 122.820 -0.166 0.000 2.269 157 A HA 0.751 5.071 4.320 -0.001 0.000 0.319 157 A C -1.572 175.969 177.584 -0.071 0.000 1.110 157 A CA -1.977 50.001 52.037 -0.097 0.000 0.847 157 A CB 0.314 19.266 19.000 -0.080 0.000 1.161 157 A HN 0.179 nan 8.150 nan 0.000 0.497 158 P HA -0.160 nan 4.420 nan 0.000 0.217 158 P C 1.352 178.633 177.300 -0.033 0.000 1.148 158 P CA 2.039 65.117 63.100 -0.035 0.000 0.828 158 P CB 0.110 31.794 31.700 -0.027 0.000 0.783 159 S N -2.366 113.313 115.700 -0.035 0.000 2.603 159 S HA -0.081 4.389 4.470 -0.001 0.000 0.220 159 S C 1.924 176.506 174.600 -0.031 0.000 0.967 159 S CA 0.338 58.521 58.200 -0.029 0.000 0.920 159 S CB -1.756 61.428 63.200 -0.026 0.000 0.773 159 S HN 0.237 nan 8.310 nan 0.000 0.529 160 c N 1.939 120.516 118.600 -0.039 0.000 2.413 160 c HA 0.040 4.610 4.570 -0.001 0.000 0.276 160 c C 3.059 177.140 174.090 -0.015 0.000 1.248 160 c CA 1.080 57.390 56.329 -0.032 0.000 1.742 160 c CB -1.621 40.861 42.510 -0.045 0.000 2.017 160 c HN 0.719 nan 8.230 nan 0.000 0.481 161 A N 0.209 123.019 122.820 -0.017 0.000 1.930 161 A HA 0.150 4.469 4.320 -0.001 0.000 0.217 161 A C 2.478 180.050 177.584 -0.019 0.000 1.175 161 A CA 2.145 54.173 52.037 -0.016 0.000 0.627 161 A CB -1.112 17.877 19.000 -0.017 0.000 0.815 161 A HN 0.863 nan 8.150 nan 0.000 0.443 162 A N -1.176 121.632 122.820 -0.019 0.000 1.902 162 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 162 A C 2.116 179.688 177.584 -0.020 0.000 1.181 162 A CA 1.634 53.660 52.037 -0.019 0.000 0.623 162 A CB -0.399 18.590 19.000 -0.018 0.000 0.818 162 A HN 0.466 nan 8.150 nan 0.000 0.443 163 Q N -0.991 118.797 119.800 -0.020 0.000 2.172 163 Q HA -0.058 4.282 4.340 -0.001 0.000 0.200 163 Q C 2.049 178.038 176.000 -0.020 0.000 0.964 163 Q CA 1.032 56.822 55.803 -0.023 0.000 0.855 163 Q CB -0.592 28.130 28.738 -0.027 0.000 0.918 163 Q HN 0.574 nan 8.270 nan 0.000 0.444 164 L N 1.443 122.659 121.223 -0.010 0.000 2.027 164 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 164 L C 1.364 178.215 176.870 -0.032 0.000 1.074 164 L CA 1.928 56.764 54.840 -0.008 0.000 0.745 164 L CB -0.561 41.497 42.059 -0.002 0.000 0.898 164 L HN 0.008 nan 8.230 nan 0.000 0.433 165 D N -0.854 119.527 120.400 -0.033 0.000 2.144 165 D HA -0.169 4.470 4.640 -0.001 0.000 0.200 165 D C 2.306 178.588 176.300 -0.030 0.000 0.978 165 D CA 0.896 54.874 54.000 -0.036 0.000 0.833 165 D CB -0.073 40.708 40.800 -0.032 0.000 0.961 165 D HN 0.269 nan 8.370 nan 0.000 0.470 166 R N 0.399 120.883 120.500 -0.026 0.000 2.083 166 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 166 R C 2.047 178.331 176.300 -0.026 0.000 1.137 166 R CA 1.595 57.681 56.100 -0.024 0.000 0.951 166 R CB -0.157 30.130 30.300 -0.022 0.000 0.851 166 R HN 0.131 nan 8.270 nan 0.000 0.434 167 A N 0.922 123.726 122.820 -0.027 0.000 1.898 167 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 167 A C 1.994 179.561 177.584 -0.028 0.000 1.181 167 A CA 1.567 53.588 52.037 -0.026 0.000 0.620 167 A CB -0.348 18.640 19.000 -0.020 0.000 0.819 167 A HN 0.324 nan 8.150 nan 0.000 0.442 168 K N -0.518 119.861 120.400 -0.036 0.000 2.044 168 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 168 K C 2.360 178.941 176.600 -0.032 0.000 1.049 168 K CA 1.786 58.048 56.287 -0.041 0.000 0.927 168 K CB -0.226 32.241 32.500 -0.056 0.000 0.713 168 K HN 0.393 nan 8.250 nan 0.000 0.443 169 R N 0.754 121.237 120.500 -0.029 0.000 2.083 169 R HA -0.153 4.186 4.340 -0.001 0.000 0.237 169 R C 1.925 178.209 176.300 -0.027 0.000 1.137 169 R CA 1.775 57.861 56.100 -0.023 0.000 0.951 169 R CB -0.379 29.909 30.300 -0.020 0.000 0.851 169 R HN 0.267 nan 8.270 nan 0.000 0.434 170 D N 0.489 120.872 120.400 -0.029 0.000 2.104 170 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 170 D C 1.840 178.111 176.300 -0.048 0.000 0.994 170 D CA 1.095 55.074 54.000 -0.035 0.000 0.830 170 D CB -0.100 40.681 40.800 -0.030 0.000 0.959 170 D HN 0.118 nan 8.370 nan 0.000 0.452 171 I N 0.536 121.081 120.570 -0.043 0.000 2.406 171 I HA -0.120 4.050 4.170 -0.001 0.000 0.249 171 I C 2.522 178.602 176.117 -0.062 0.000 1.122 171 I CA 0.414 61.684 61.300 -0.050 0.000 1.431 171 I CB -1.061 36.921 38.000 -0.030 0.000 1.087 171 I HN -0.102 nan 8.210 nan 0.000 0.424 172 V N 1.291 121.180 119.914 -0.042 0.000 2.332 172 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 172 V C 2.822 178.885 176.094 -0.051 0.000 1.055 172 V CA 2.196 64.479 62.300 -0.029 0.000 1.038 172 V CB -0.735 31.083 31.823 -0.008 0.000 0.651 172 V HN 0.396 nan 8.190 nan 0.000 0.450 173 R N 0.737 121.198 120.500 -0.064 0.000 2.062 173 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 173 R C 2.604 178.719 176.300 -0.309 0.000 1.136 173 R CA 2.082 58.127 56.100 -0.092 0.000 0.948 173 R CB -0.455 29.817 30.300 -0.048 0.000 0.845 173 R HN 0.651 nan 8.270 nan 0.000 0.430 174 S N 0.126 115.672 115.700 -0.257 0.000 2.383 174 S HA -0.089 4.380 4.470 -0.001 0.000 0.227 174 S C 1.807 176.152 174.600 -0.425 0.000 1.026 174 S CA 0.850 58.861 58.200 -0.316 0.000 0.981 174 S CB -0.227 62.880 63.200 -0.153 0.000 0.818 174 S HN 0.414 nan 8.310 nan 0.000 0.472 175 R N 0.019 120.342 120.500 -0.294 0.000 2.317 175 R HA 0.160 4.499 4.340 -0.001 0.000 0.208 175 R C -0.373 175.841 176.300 -0.144 0.000 0.914 175 R CA 0.149 56.131 56.100 -0.198 0.000 1.060 175 R CB -0.197 30.037 30.300 -0.111 0.000 1.015 175 R HN 0.492 nan 8.270 nan 0.000 0.498 176 H N 0.663 119.709 119.070 -0.039 0.000 2.592 176 H HA -0.155 4.400 4.556 -0.001 0.000 0.323 176 H C -0.405 174.893 175.328 -0.050 0.000 1.117 176 H CA 0.597 56.623 56.048 -0.037 0.000 1.120 176 H CB -2.009 27.731 29.762 -0.037 0.000 1.561 176 H HN 0.211 nan 8.280 nan 0.000 0.409 177 L N 2.032 123.274 121.223 0.031 0.000 2.367 177 L HA 0.074 4.414 4.340 -0.001 0.000 0.275 177 L C 1.340 178.250 176.870 0.067 0.000 1.129 177 L CA -0.265 54.589 54.840 0.025 0.000 0.839 177 L CB 0.575 42.666 42.059 0.053 0.000 1.133 177 L HN 0.324 nan 8.230 nan 0.000 0.453 178 D N 1.025 121.475 120.400 0.082 0.000 0.000 178 D HA -0.025 4.614 4.640 -0.001 0.000 0.000 178 D C 1.144 177.507 176.300 0.105 0.000 0.000 178 D CA -0.266 53.788 54.000 0.091 0.000 0.000 178 D CB 0.659 41.513 40.800 0.091 0.000 0.000 178 D HN 0.424 nan 8.370 nan 0.000 0.000 179 S N -0.746 114.996 115.700 0.070 0.000 2.368 179 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 179 S C 1.882 176.506 174.600 0.040 0.000 1.030 179 S CA 1.004 59.230 58.200 0.045 0.000 0.999 179 S CB -0.620 62.594 63.200 0.024 0.000 0.844 179 S HN 0.478 nan 8.310 nan 0.000 0.459 180 L N 0.595 121.848 121.223 0.050 0.000 1.994 180 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 180 L C 2.068 178.916 176.870 -0.037 0.000 1.071 180 L CA 1.999 56.835 54.840 -0.007 0.000 0.745 180 L CB -1.140 40.905 42.059 -0.023 0.000 0.892 180 L HN 0.398 nan 8.230 nan 0.000 0.431 181 Y N -0.080 120.210 120.300 -0.016 0.000 2.333 181 Y HA -0.222 4.328 4.550 -0.001 0.000 0.290 181 Y C 2.671 178.555 175.900 -0.026 0.000 1.144 181 Y CA 1.665 59.755 58.100 -0.018 0.000 1.228 181 Y CB -0.329 38.126 38.460 -0.008 0.000 0.985 181 Y HN 0.394 nan 8.280 nan 0.000 0.542 182 Q N -0.390 119.474 119.800 0.106 0.000 2.079 182 Q HA -0.175 4.165 4.340 -0.001 0.000 0.200 182 Q C 2.250 178.247 176.000 -0.005 0.000 0.974 182 Q CA 1.323 57.151 55.803 0.041 0.000 0.840 182 Q CB -0.167 28.589 28.738 0.030 0.000 0.898 182 Q HN 0.453 nan 8.270 nan 0.000 0.430 183 R N 0.443 120.932 120.500 -0.019 0.000 2.081 183 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 183 R C 2.317 178.576 176.300 -0.069 0.000 1.131 183 R CA 1.269 57.342 56.100 -0.045 0.000 0.960 183 R CB -0.427 29.845 30.300 -0.046 0.000 0.856 183 R HN 0.204 nan 8.270 nan 0.000 0.436 184 A N 1.108 123.873 122.820 -0.092 0.000 1.902 184 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 184 A C 2.091 179.618 177.584 -0.094 0.000 1.181 184 A CA 1.132 53.094 52.037 -0.124 0.000 0.623 184 A CB -0.501 18.363 19.000 -0.226 0.000 0.818 184 A HN 0.227 nan 8.150 nan 0.000 0.443 185 L N -0.287 120.901 121.223 -0.059 0.000 2.046 185 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 185 L C 2.543 179.340 176.870 -0.122 0.000 1.077 185 L CA 2.666 57.464 54.840 -0.069 0.000 0.747 185 L CB -0.925 41.117 42.059 -0.028 0.000 0.896 185 L HN 0.387 nan 8.230 nan 0.000 0.432 186 T N -1.212 113.281 114.554 -0.102 0.000 2.684 186 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 186 T C 1.735 176.354 174.700 -0.135 0.000 1.036 186 T CA 2.038 64.066 62.100 -0.119 0.000 1.148 186 T CB -0.465 68.353 68.868 -0.083 0.000 0.863 186 T HN 0.437 nan 8.240 nan 0.000 0.436 187 T N 1.955 116.442 114.554 -0.111 0.000 2.708 187 T HA -0.045 4.304 4.350 -0.001 0.000 0.266 187 T C 2.376 176.997 174.700 -0.132 0.000 1.037 187 T CA 1.227 63.264 62.100 -0.104 0.000 1.146 187 T CB -0.593 68.225 68.868 -0.083 0.000 0.865 187 T HN 0.433 nan 8.240 nan 0.000 0.435 188 A N 1.505 124.237 122.820 -0.147 0.000 1.978 188 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 188 A C 2.371 179.787 177.584 -0.280 0.000 1.170 188 A CA 2.027 53.965 52.037 -0.164 0.000 0.636 188 A CB -0.829 18.089 19.000 -0.137 0.000 0.810 188 A HN 0.622 nan 8.150 nan 0.000 0.448 189 T N -2.146 112.148 114.554 -0.434 0.000 3.092 189 T HA 0.126 4.476 4.350 -0.001 0.000 0.258 189 T C 1.417 175.766 174.700 -0.586 0.000 1.031 189 T CA 0.458 61.996 62.100 -0.937 0.000 0.925 189 T CB -0.046 68.263 68.868 -0.932 0.000 1.036 189 T HN 0.722 nan 8.240 nan 0.000 0.544 190 Q N 1.083 120.712 119.800 -0.284 0.000 2.369 190 Q HA 0.091 4.431 4.340 -0.001 0.000 0.206 190 Q C 1.367 177.323 176.000 -0.073 0.000 0.963 190 Q CA 1.006 56.717 55.803 -0.155 0.000 0.894 190 Q CB -0.227 28.447 28.738 -0.106 0.000 0.965 190 Q HN 0.432 nan 8.270 nan 0.000 0.475 191 S N -0.325 115.356 115.700 -0.032 0.000 2.539 191 S HA 0.130 4.600 4.470 -0.001 0.000 0.221 191 S C 0.462 175.154 174.600 0.153 0.000 0.987 191 S CA -0.533 57.687 58.200 0.034 0.000 0.929 191 S CB -0.013 63.173 63.200 -0.024 0.000 0.832 191 S HN 0.327 nan 8.310 nan 0.000 0.492 192 Y N 1.256 121.529 120.300 -0.044 0.000 2.165 192 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 192 Y C 2.300 178.258 175.900 0.096 0.000 1.155 192 Y CA -0.386 57.740 58.100 0.044 0.000 1.164 192 Y CB -0.971 37.492 38.460 0.004 0.000 0.978 192 Y HN 0.312 nan 8.280 nan 0.000 0.513 193 c N 0.054 118.768 118.600 0.190 0.000 2.613 193 c HA 0.017 4.587 4.570 -0.001 0.000 0.273 193 c C 2.001 176.122 174.090 0.052 0.000 1.304 193 c CA -0.045 56.326 56.329 0.069 0.000 1.702 193 c CB -1.534 40.995 42.510 0.032 0.000 1.792 193 c HN 0.513 nan 8.230 nan 0.000 0.588 194 Q N 1.114 120.996 119.800 0.137 0.000 2.451 194 Q HA 0.154 4.494 4.340 -0.001 0.000 0.206 194 Q C 1.136 177.210 176.000 0.124 0.000 0.947 194 Q CA 0.082 55.969 55.803 0.141 0.000 0.937 194 Q CB 0.067 28.913 28.738 0.180 0.000 1.025 194 Q HN 0.697 nan 8.270 nan 0.000 0.511 195 A N 1.189 123.991 122.820 -0.030 0.000 2.498 195 A HA 0.284 4.604 4.320 -0.001 0.000 0.239 195 A C -0.324 177.096 177.584 -0.273 0.000 1.068 195 A CA 0.136 51.873 52.037 -0.500 0.000 0.766 195 A CB 0.220 18.313 19.000 -1.512 0.000 1.003 195 A HN 0.296 nan 8.150 nan 0.000 0.497 196 L N 3.374 124.568 121.223 -0.049 0.000 2.346 196 L HA 0.447 4.787 4.340 -0.001 0.000 0.274 196 L C -2.110 174.869 176.870 0.181 0.000 1.007 196 L CA -2.223 52.649 54.840 0.054 0.000 0.818 196 L CB 2.270 44.395 42.059 0.109 0.000 1.284 196 L HN 0.502 nan 8.230 nan 0.000 0.424 197 P HA 0.175 nan 4.420 nan 0.000 0.271 197 P C -2.526 174.869 177.300 0.159 0.000 1.216 197 P CA -1.097 62.101 63.100 0.163 0.000 0.776 197 P CB -0.385 31.350 31.700 0.059 0.000 0.881 198 P HA 0.166 nan 4.420 nan 0.000 0.271 198 P C -0.793 176.526 177.300 0.031 0.000 1.216 198 P CA -0.266 62.864 63.100 0.051 0.000 0.776 198 P CB 0.692 32.380 31.700 -0.020 0.000 0.881 199 A N 0.000 122.832 122.820 0.021 0.000 2.254 199 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 199 A CA 0.000 52.045 52.037 0.013 0.000 0.836 199 A CB 0.000 19.007 19.000 0.012 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486